(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C20H19N5OS2 — CID 170916976

IUPAC(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCSc1nsc(NC(=O)/C(C#N)=C\c2cc(C)n(Cc3ccccc3)c2C)n1
InChIInChI=1S/C20H19N5OS2/c1-13-9-16(14(2)25(13)12-15-7-5-4-6-8-15)10-17(11-21)18(26)22-19-23-20(27-3)24-28-19/h4-10H,12H2,1-3H3,(H,22,23,24,26)/b17-10-
InChIKeyFPXBVQINZYFBPW-YVLHZVERSA-N
MW409.54 g/mol
LogP4.27
Rot. Bonds6

About (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170916976) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170916976
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCSc1nsc(NC(=O)/C(C#N)=C\c2cc(C)n(Cc3ccccc3)c2C)n1
InChIInChI=1S/C20H19N5OS2/c1-13-9-16(14(2)25(13)12-15-7-5-4-6-8-15)10-17(11-21)18(26)22-19-23-20(27-3)24-28-19/h4-10H,12H2,1-3H3,(H,22,23,24,26)/b17-10-
InChIKeyFPXBVQINZYFBPW-YVLHZVERSA-N
XLogP4.27
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915853
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673
(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
CID 170916977
(Z)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916701
(Z)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916902
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911926
2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331898
(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915907
[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate
CID 170917237
2-cyano-3-[3,5-dimethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331916
(Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918915

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170916976) is (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CSc1nsc(NC(=O)/C(C#N)=C\c2cc(C)n(Cc3ccccc3)c2C)n1.
What is the InChIKey of (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is FPXBVQINZYFBPW-YVLHZVERSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-13-9-16(14(2)25(13)12-15-7-5-4-6-8-15)10-17(11-21)18(26)22-19-23-20(27-3)24-28-19/h4-10H,12H2,1-3H3,(H,22,23,24,26)/b17-10-.
What are the key properties of (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 409.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170916976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).